return hb;
}
-static void mk_hbmap(t_hbdata *hb, gmx_bool bTwo)
+static void mk_hbmap(t_hbdata *hb)
{
int i, j;
static void do_hbac(const char *fn, t_hbdata *hb,
int nDump, gmx_bool bMerge, gmx_bool bContact, real fit_start,
real temp, gmx_bool R2, real smooth_tail_start, const output_env_t oenv,
- t_gemParams *params, const char *gemType, int nThreads,
+ const char *gemType, int nThreads,
const int NN, const gmx_bool bBallistic, const gmx_bool bGemFit)
{
FILE *fp;
if (rHbExGem[m][0] > 0 && n0+poff[m] < nn /* && m==0 */)
{
low_do_autocorr(NULL, oenv, NULL, nframes, 1, -1, &(rHbExGem[m]), hb->time[1]-hb->time[0],
- eacNormal, 1, FALSE, bNorm, FALSE, 0, -1, 0, 1);
+ eacNormal, 1, FALSE, bNorm, FALSE, 0, -1, 0);
for (j = 0; (j < nn); j++)
{
__ACDATA[j] += rHbExGem[m][j];
/* The autocorrelation function is normalized after summation only */
low_do_autocorr(NULL, oenv, NULL, nframes, 1, -1, &rhbex, hb->time[1]-hb->time[0],
- eacNormal, 1, FALSE, bNorm, FALSE, 0, -1, 0, 1);
+ eacNormal, 1, FALSE, bNorm, FALSE, 0, -1, 0);
/* Cross correlation analysis for thermodynamics */
for (j = nframes; (j < n2); j++)
/* sync_hbdata() updates the parallel t_hbdata p_hb using hb as template.
* It mimics add_frames() and init_frame() to some extent. */
-static void sync_hbdata(t_hbdata *hb, t_hbdata *p_hb,
- int nframes, real t)
+static void sync_hbdata(t_hbdata *p_hb, int nframes)
{
int i;
if (nframes >= p_hb->max_frames)
static int nDump = 0, nFitPoints = 100;
static int nThreads = 0, nBalExp = 4;
- static gmx_bool bContact = FALSE, bBallistic = FALSE, bBallisticDt = FALSE, bGemFit = FALSE;
+ static gmx_bool bContact = FALSE, bBallistic = FALSE, bGemFit = FALSE;
static real logAfterTime = 10, gemBallistic = 0.2; /* ps */
static const char *NNtype[] = {NULL, "none", "binary", "oneOverR3", "dipole", NULL};
{
printf("Making hbmap structure...");
/* Generate hbond data structure */
- mk_hbmap(hb, bTwo);
+ mk_hbmap(hb);
printf("done.\n");
}
if (bOMP)
{
- sync_hbdata(hb, p_hb[threadNr], nframes, t);
+ sync_hbdata(p_hb[threadNr], nframes);
}
#pragma omp single
{
if (bGem || bNN)
{
params = init_gemParams(rcut, D, hb->time, hb->nframes/2, nFitPoints, fit_start, fit_end,
- gemBallistic, nBalExp, bBallisticDt);
+ gemBallistic, nBalExp);
if (params == NULL)
{
gmx_fatal(FARGS, "Could not initiate t_gemParams params.");
gemstring = strdup(gemType[hb->per->gemtype]);
do_hbac(opt2fn("-ac", NFILE, fnm), hb, nDump,
bMerge, bContact, fit_start, temp, r2cut > 0, smooth_tail_start, oenv,
- params, gemstring, nThreads, NN, bBallistic, bGemFit);
+ gemstring, nThreads, NN, bBallistic, bGemFit);
}
if (opt2bSet("-life", NFILE, fnm))
{